LIPID MAPS

Structure Database (LMSD)

View 3D

Download as... MDLMOL SDF CSV TSV PNG

Common Name

PAT18(25:1(2E)(2Me,4Me[S],6Me[S])/26:1(2E)(2Me,4Me[S],6Me[S])/24:0(2Me[R],3OH[R],4Me[S],6Me[S])/24:0(2Me[R],3OH[R],4Me[S],6Me[S]))

Systematic Name

2-octadecanoyl-3-O-(2,4S,6S-trimethyl-2E-pentacosenoyl)-6-O-(2,4S,6S-trimethyl-2E-hexacosenoyl)-2'-O-(2R,4S,6S-trimethyl-3R-hydroxy-tetracosanoyl)-4'-O-(2R,4S,6S-trimethyl-3R-hydroxy-tetracosanoyl)-α,α-trehalose

Synonyms

LM ID

LMSL03000996

Formula

C₁₄₁H₂₆₆O₁₈

Exact Mass

Calculate m/z

2247.98992

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Mycobacterium (#1763)

Actinomycetes (#1760)

Mycobacterial polyacyltrehalose generated by computational means

Mycobacterium tuberculosis (#1773)

Actinomycetes (#1760)

Asymmetric Total Synthesis and Structural Revision of DAT₂, an Antigenic Glycolipid from Mycobacterium tuberculosis.,
Angew Chem Int Ed Engl, 2024

Pubmed ID: 38456226

String Representations

InChiKey (Click to copy)

DXVCURGBIFHGGF-PLTFPVFVSA-N

InChi (Click to copy)

InChI=1S/C141H266O18/c1-18-23-28-33-38-43-48-53-58-62-64-69-71-76-80-85-90-95-100-113(6)105-117(10)109-121(14)136(148)152-112-126-130(146)133(157-137(149)122(15)110-118(11)106-114(7)101-96-91-86-81-75-70-68-63-59-54-49-44-39-34-29-24-19-2)135(155-127(143)104-99-94-89-84-79-74-65-57-52-47-42-37-32-27-22-5)141(154-126)159-140-134(158-139(151)124(17)129(145)120(13)108-116(9)103-98-93-88-83-78-73-67-61-56-51-46-41-36-31-26-21-4)131(147)132(125(111-142)153-140)156-138(150)123(16)128(144)119(12)107-115(8)102-97-92-87-82-77-72-66-60-55-50-45-40-35-30-25-20-3/h109-110,113-120,123-126,128-135,140-142,144-147H,18-108,111-112H2,1-17H3/b121-109+,122-110+/t113-,114-,115-,116-,117-,118-,119-,120-,123+,124+,125+,126+,128+,129+,130+,131-,132+,133-,134+,135+,140+,141+/m0/s1

SMILES (Click to copy)

CCCCCCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)/C=C(\C)/C(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)OC(=O)[C@H](C)[C@@H]([C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCC)O)O)OC(=O)[C@H](C)[C@@H]([C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCC)O)OC(=O)CCCCCCCCCCCCCCCCC)OC(=O)/C(=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCCC)/C)O